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ASINEX-ZINC00853443

 MMsINC code: MMs00193818
Type: Tautomer
Formula: C19H16BrNO4
SMILES:   Brc1ccc(cc1)C1N(C)C(=O)C(=O)C1C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C19H16BrNO4/c1-21-16(11-3-7-13(20)8-4-11)15(18(23)19(21)24)17(22)12-5-9-14(25-2)10-6-12/h3-10,15-16H,1-2H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.244 g/mol  logS: -4.90171  SlogP: 3.1345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183076  Sterimol/B1: 2.36994  Sterimol/B2: 4.72372  Sterimol/B3: 5.72311
  Sterimol/B4: 7.33993  Sterimol/L: 14.7237 
 
 Surface and Volume Properties
  Accessible surface: 562.2  Positive charged surface: 315.176  Negative charged surface: 247.024  Volume: 330.625
  Hydrophobic surface: 447.122  Hydrophilic surface: 115.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00193816
ASINEX-ZINC00853443